methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

C20H22N4O5S2 — CID 93052612

About methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (PubChem CID 93052612) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
• PubChem CID: 93052612
• Molecular Formula: C20H22N4O5S2
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.10
• IUPAC Name: methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3ccc(C)cc3s2)cn1C
• InChI: InChI=1S/C20H22N4O5S2/c1-12-6-7-14-17(9-12)30-20(21-14)22-18(25)15-5-4-8-24(15)31(27,28)13-10-16(19(26)29-3)23(2)11-13/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,21,22,25)/t15-/m1/s1
• InChIKey: PCSDCTNNHJIEBV-OAHLLOKOSA-N
• XLogP: 2.52
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?

The IUPAC name of methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (CID 93052612) is methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?

The canonical SMILES for methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3ccc(C)cc3s2)cn1C.

What is the InChIKey of methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?

The InChIKey is PCSDCTNNHJIEBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-12-6-7-14-17(9-12)30-20(21-14)22-18(25)15-5-4-8-24(15)31(27,28)13-10-16(19(26)29-3)23(2)11-13/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,21,22,25)/t15-/m1/s1.

What are the key properties of methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?

methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 93052612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).